1-{[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 719279
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C(=O)O)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O)C
• InChI: InChI=1S/C16H21N5O4/c1-3-13-17-10(2)14(25-13)15(22)20-6-4-5-11(7-20)8-21-9-12(16(23)24)18-19-21/h9,11H,3-8H2,1-2H3,(H,23,24)
• InChIKey: SBGBUUJRLLHEBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.02461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9497789
• LogD (pH = 7.4): -2.981071
• Log P: 0.4905589
• 摩尔折射率: 99.5606 cm^3
• 极化性: 32.888508 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.31
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5